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If there are empty states, `wf_diag` (or its side effects) is implicitly `true`, so in effect the warning (if correct) should be the same. On Sun, Nov 6, 2016 at...

Yes, if the system doesn't have empty states and the warning appears it would be confusing. On Sun, Nov 6, 2016 at 5:04 PM, Jane Herriman [email protected] wrote: > That's...

Is the total charge (normalization) also exploding? This reminds me of the unresolved (?) bug in which Norm is not preserved in a ground state calculation. On Jun 29, 2017...

The good new is that you found the fix for old bug: don't use threads. :) On Thu, Jun 29, 2017 at 1:16 AM, Jane Herriman wrote: > Yes, the...

More seriously, I think the problem is the routine that orthonormalizes the wavefunctions, and the explosion of the energy (or eigenvalues) is a side effect. On Thu, Jun 29, 2017...